Hi Matthias,<div><br></div><div>Thanks you very much for this information! I will give it a try on these two keywords to see if there are any improvements.</div><div><br></div><div>Thanks & Regards,</div><div>Hongyang</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2021年11月11日星期四 UTC+11 下午8:07:45<Matthias Krack> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
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<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Hi Hongyang<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">DIIS/Diag can provide indeed fast (often the fastest) convergence depending on the system type, but it requires an already pre-converged wavefunction and a filled
DIIS buffer. The onset for DIIS/Diag is controlled by the input parameter <a href="https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html#EPS_DIIS" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html%23EPS_DIIS&source=gmail&ust=1636708113707000&usg=AFQjCNHZzTvbam86j6NKenAqABvtaIlrug">
EPS_DIIS</a> (default: 0.1) and the DIIS buffer size by <a href="https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html#MAX_DIIS" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html%23MAX_DIIS&source=gmail&ust=1636708113707000&usg=AFQjCNFTlSYRQTCm_edoCBnxlZ9sI06bMg">
MAX_DIIS</a> (default: 4). The default values are well chosen for most cases and their variation might not results in a significant gain. If you start with DIIS/Diag too early, the convergence can become unstable.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">HTH<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Matthias<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p>
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<p class="MsoNormal"><b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif">Von:</span></b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif"> <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>>
<b>Im Auftrag von </b><a href data-email-masked rel="nofollow">ma455...@gmail.com</a><br>
<b>Gesendet:</b> Donnerstag, 11. November 2021 07:14<br>
<b>An:</b> cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Betreff:</b> [CP2K:16208] DIRECT_P_MIXING Approach<u></u><u></u></span></p>
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<p class="MsoNormal">Hi all,<u></u><u></u></p>
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<p class="MsoNormal">I'm a newbie of using cp2k. I'm currently trying to perform all-electron basis sets calculations with the consideration of relativistic effect for heavy elements. I have tried all mixing approaches and found that only DIRECT_P_MIXING works.
However, the convergence is slow. It seems the "P_Mix/Diag." SCF steps do not work well. When it changes to "DIIS/Diag." SCF, the convergence is much faster.<u></u><u></u></p>
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<p class="MsoNormal"><img border="0" width="617" height="288" style="width:6.427in;min-height:3.0in" src="https://groups.google.com/group/cp2k/attach/cfbaa1955c4e/image001.png?part=0.1&view=1" alt="微信截图_20211111171000.png"><u></u><u></u></p>
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<p class="MsoNormal">I'm wondering are there any keywords that can make the DIIS/Diag. steps starting earlier?<u></u><u></u></p>
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<p class="MsoNormal">Additionally, I'm new in relativistic effect calculation, I would really appreciate if there are any suggestions associated with that.<u></u><u></u></p>
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<p class="MsoNormal">Thanks & Regards,<u></u><u></u></p>
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<p class="MsoNormal">Hongyang<u></u><u></u></p>
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